3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid

C25H32N4O5S — CID 139938018

IUPAC3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid
SMILESCN(CC(=O)NC(CC(=O)O)C1CCCCC1)C(=O)c1ccc(NC(=O)NCc2ccccc2)s1
InChIInChI=1S/C25H32N4O5S/c1-29(16-21(30)27-19(14-23(31)32)18-10-6-3-7-11-18)24(33)20-12-13-22(35-20)28-25(34)26-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,18-19H,3,6-7,10-11,14-16H2,1H3,(H,27,30)(H,31,32)(H2,26,28,34)
InChIKeyDPZDDBRERDSVMF-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.68
Rot. Bonds10

About 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid

3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 139938018) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid
PubChem CID139938018
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid
SMILESCN(CC(=O)NC(CC(=O)O)C1CCCCC1)C(=O)c1ccc(NC(=O)NCc2ccccc2)s1
InChIInChI=1S/C25H32N4O5S/c1-29(16-21(30)27-19(14-23(31)32)18-10-6-3-7-11-18)24(33)20-12-13-22(35-20)28-25(34)26-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,18-19H,3,6-7,10-11,14-16H2,1H3,(H,27,30)(H,31,32)(H2,26,28,34)
InChIKeyDPZDDBRERDSVMF-UHFFFAOYSA-N
XLogP3.68
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid (CID 139938018) is 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid is CN(CC(=O)NC(CC(=O)O)C1CCCCC1)C(=O)c1ccc(NC(=O)NCc2ccccc2)s1.
What is the InChIKey of 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is DPZDDBRERDSVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-29(16-21(30)27-19(14-23(31)32)18-10-6-3-7-11-18)24(33)20-12-13-22(35-20)28-25(34)26-15-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,18-19H,3,6-7,10-11,14-16H2,1H3,(H,27,30)(H,31,32)(H2,26,28,34).
What are the key properties of 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid?
3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 500.62 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[5-(benzylcarbamoylamino)thiophene-2-carbonyl]-methylamino]acetyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 139938018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).